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PUBCHEM-ZINC01134248

 MMsINC code: MMs02776694
Type: Neutral
Formula: C28H25N5O2S
SMILES:   S(=O)(=O)(NCc1cccnc1)c1cc(ccc1C)-c1nnc(NCc2ccccc2)c2c1cccc2
InChI:   InChI=1/C28H25N5O2S/c1-20-13-14-23(16-26(20)36(34,35)31-19-22-10-7-15-29-17-22)27-24-11-5-6-12-25(24)28(33-32-27)30-18-21-8-3-2-4-9-21/h2-17,31H,18-19H2,1H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.607 g/mol  logS: -6.77645  SlogP: 5.62362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04363  Sterimol/B1: 4.00039  Sterimol/B2: 4.22367  Sterimol/B3: 4.46381
  Sterimol/B4: 8.44081  Sterimol/L: 22.1633 
 
 Surface and Volume Properties
  Accessible surface: 802.346  Positive charged surface: 446.065  Negative charged surface: 342.605  Volume: 464.375
  Hydrophobic surface: 653.973  Hydrophilic surface: 148.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.